tert-butyl (6R,7S,8S)-4,4,6,8-tetramethyl-3,5-dioxo-7-(2,2,2-trichloroethoxycarbonyloxy)undec-10-enoate

C22H33Cl3O7 — CID 10918316

IUPACtert-butyl (6R,7S,8S)-4,4,6,8-tetramethyl-3,5-dioxo-7-(2,2,2-trichloroethoxycarbonyloxy)undec-10-enoate
SMILESC=CC[C@H](C)[C@H](OC(=O)OCC(Cl)(Cl)Cl)[C@@H](C)C(=O)C(C)(C)C(=O)CC(=O)OC(C)(C)C
InChIInChI=1S/C22H33Cl3O7/c1-9-10-13(2)17(31-19(29)30-12-22(23,24)25)14(3)18(28)21(7,8)15(26)11-16(27)32-20(4,5)6/h9,13-14,17H,1,10-12H2,2-8H3/t13-,14+,17-/m0/s1
InChIKeyGJIVUBOLJPTECL-VBQJREDUSA-N
MW515.86 g/mol
LogP5.62
Rot. Bonds11

About tert-butyl (6R,7S,8S)-4,4,6,8-tetramethyl-3,5-dioxo-7-(2,2,2-trichloroethoxycarbonyloxy)undec-10-enoate

tert-butyl (6R,7S,8S)-4,4,6,8-tetramethyl-3,5-dioxo-7-(2,2,2-trichloroethoxycarbonyloxy)undec-10-enoate (PubChem CID 10918316) has the molecular formula C22H33Cl3O7 and a molecular weight of 515.86 g/mol. Its IUPAC name is tert-butyl (6R,7S,8S)-4,4,6,8-tetramethyl-3,5-dioxo-7-(2,2,2-trichloroethoxycarbonyloxy)undec-10-enoate.

Molecular Properties

Compound Nametert-butyl (6R,7S,8S)-4,4,6,8-tetramethyl-3,5-dioxo-7-(2,2,2-trichloroethoxycarbonyloxy)undec-10-enoate
PubChem CID10918316
Molecular FormulaC22H33Cl3O7
Molecular Weight515.86 g/mol
Exact Mass514.13
IUPAC Nametert-butyl (6R,7S,8S)-4,4,6,8-tetramethyl-3,5-dioxo-7-(2,2,2-trichloroethoxycarbonyloxy)undec-10-enoate
SMILESC=CC[C@H](C)[C@H](OC(=O)OCC(Cl)(Cl)Cl)[C@@H](C)C(=O)C(C)(C)C(=O)CC(=O)OC(C)(C)C
InChIInChI=1S/C22H33Cl3O7/c1-9-10-13(2)17(31-19(29)30-12-22(23,24)25)14(3)18(28)21(7,8)15(26)11-16(27)32-20(4,5)6/h9,13-14,17H,1,10-12H2,2-8H3/t13-,14+,17-/m0/s1
InChIKeyGJIVUBOLJPTECL-VBQJREDUSA-N
XLogP5.62
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.86
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (6R,7S,8S)-4,4,6,8-tetramethyl-3,5-dioxo-7-(2,2,2-trichloroethoxycarbonyloxy)undec-10-enoate?
The IUPAC name of tert-butyl (6R,7S,8S)-4,4,6,8-tetramethyl-3,5-dioxo-7-(2,2,2-trichloroethoxycarbonyloxy)undec-10-enoate (CID 10918316) is tert-butyl (6R,7S,8S)-4,4,6,8-tetramethyl-3,5-dioxo-7-(2,2,2-trichloroethoxycarbonyloxy)undec-10-enoate.
What is the SMILES notation for tert-butyl (6R,7S,8S)-4,4,6,8-tetramethyl-3,5-dioxo-7-(2,2,2-trichloroethoxycarbonyloxy)undec-10-enoate?
The canonical SMILES for tert-butyl (6R,7S,8S)-4,4,6,8-tetramethyl-3,5-dioxo-7-(2,2,2-trichloroethoxycarbonyloxy)undec-10-enoate is C=CC[C@H](C)[C@H](OC(=O)OCC(Cl)(Cl)Cl)[C@@H](C)C(=O)C(C)(C)C(=O)CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (6R,7S,8S)-4,4,6,8-tetramethyl-3,5-dioxo-7-(2,2,2-trichloroethoxycarbonyloxy)undec-10-enoate?
The InChIKey is GJIVUBOLJPTECL-VBQJREDUSA-N. The full InChI is InChI=1S/C22H33Cl3O7/c1-9-10-13(2)17(31-19(29)30-12-22(23,24)25)14(3)18(28)21(7,8)15(26)11-16(27)32-20(4,5)6/h9,13-14,17H,1,10-12H2,2-8H3/t13-,14+,17-/m0/s1.
What are the key properties of tert-butyl (6R,7S,8S)-4,4,6,8-tetramethyl-3,5-dioxo-7-(2,2,2-trichloroethoxycarbonyloxy)undec-10-enoate?
tert-butyl (6R,7S,8S)-4,4,6,8-tetramethyl-3,5-dioxo-7-(2,2,2-trichloroethoxycarbonyloxy)undec-10-enoate has a molecular weight of 515.86 g/mol, XLogP of 5.62, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6R,7S,8S)-4,4,6,8-tetramethyl-3,5-dioxo-7-(2,2,2-trichloroethoxycarbonyloxy)undec-10-enoate is sourced from PubChem (CID 10918316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).